2-amino-N-{imidazo[1,2-a]pyrazin-3-ylmethyl}-4-methyl-1,3-thiazole-5-carboxamide

• ChemBase编号: 821592
• 分子式: C12H12N6OS
• 平均质量: 288.32828
• 单一同位素质量: 288.07933003
• SMILES: c1(c(nc(s1)N)C)C(=O)NCc1n2c(nc1)cncc2
• Canonical SMILES: Nc1nc(c(s1)C(=O)NCc1cnc2n1ccnc2)C
• InChI: InChI=1S/C12H12N6OS/c1-7-10(20-12(13)17-7)11(19)16-5-8-4-15-9-6-14-2-3-18(8)9/h2-4,6H,5H2,1H3,(H2,13,17)(H,16,19)
• InChIKey: DVAFTGUEQIFLNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-{imidazo[1,2-a]pyrazin-3-ylmethyl}-4-methyl-1,3-thiazole-5-carboxamide
• IUPAC传统名: 2-amino-N-{imidazo[1,2-a]pyrazin-3-ylmethyl}-4-methyl-1,3-thiazole-5-carboxamide
• 别名: 2-amino-N-(imidazo[1,2-a]pyrazin-3-ylmethyl)-4-methyl-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.399727
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.9656839
• LogD (pH = 7.4): -0.96146
• Log P: -0.961406
• 摩尔折射率: 76.0024 cm^3
• 极化性: 27.451628 Å^3
• 极化表面积: 98.2 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.79
• LOG S: -1.94
• 极化表面积: 98.2 Å^2
• 可自由旋转的化学键: 3